Multiconfigurational self-consistent field and multireference internally contracted configuration interaction studies on the excited states of weakly bonded NO2 dimer (N2O4)

Yumin Li

doi:10.1063/1.2801982

Multiconfigurational self-consistent field and multireference internally contracted configuration interaction studies on the excited states of weakly bonded NO2 dimer (N2O4)

The Journal of Chemical Physics ◽

10.1063/1.2801982 ◽

2007 ◽

Vol 127 (20) ◽

pp. 204502 ◽

Cited By ~ 4

Author(s):

Yumin Li

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Consistent Field ◽

Interaction Studies ◽

Self Consistent ◽

Self Consistent Field

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Complete active space self-consistent field and multireference configuration interaction studies of the differences between the low-lying excited states of HO2 and HO2–H2O

The Journal of Chemical Physics ◽

10.1063/1.478821 ◽

1999 ◽

Vol 110 (18) ◽

pp. 9017-9019 ◽

Cited By ~ 24

Author(s):

Simone Aloisio ◽

Yumin Li ◽

Joseph S. Francisco

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Interaction Studies ◽

Self Consistent ◽

Self Consistent Field

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Complete active space self-consistent field and multireference configuration interaction studies of the low-lying excited states of the ClO–H2O radical complex

The Journal of Chemical Physics ◽

10.1063/1.1412001 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8381-8383 ◽

Cited By ~ 16

Author(s):

Yumin Li ◽

Joseph S. Francisco

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Complete Active Space ◽

Active Space ◽

Radical Complex ◽

Consistent Field ◽

Interaction Studies ◽

Self Consistent ◽

Self Consistent Field

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Complex self-consistent-field and configuration-interaction studies of the lowestP2resonance state ofBe−

Physical Review A ◽

10.1103/physreva.27.132 ◽

1983 ◽

Vol 27 (1) ◽

pp. 132-140 ◽

Cited By ~ 42

Author(s):

Joe F. McNutt ◽

C. William McCurdy

Keyword(s):

Configuration Interaction ◽

Consistent Field ◽

Interaction Studies ◽

Self Consistent ◽

Self Consistent Field

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Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

The Journal of Chemical Physics ◽

10.1063/1.1420748 ◽

2002 ◽

Vol 116 (1) ◽

pp. 42 ◽

Cited By ~ 112

Author(s):

Thorsten Klüner ◽

Niranjan Govind ◽

Yan Alexander Wang ◽

Emily A. Carter

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Complete Active Space ◽

Active Space ◽

Embedding Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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A complete active space self-consistent field multiconfiguration reference configuration interaction study of the potential energy curves of the ground and excited states of CCl

The Journal of Chemical Physics ◽

10.1063/1.1336542 ◽

2001 ◽

Vol 114 (5) ◽

pp. 2192-2196 ◽

Cited By ~ 6

Author(s):

Yumin Li ◽

Joseph S. Francisco

Keyword(s):

Potential Energy ◽

Excited States ◽

Configuration Interaction ◽

Reference Configuration ◽

Interaction Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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A complete active space self-consistent field multireference configuration interaction study of the low-lying excited states of BrO

The Journal of Chemical Physics ◽

10.1063/1.1318751 ◽

2000 ◽

Vol 113 (19) ◽

pp. 8556-8560 ◽

Cited By ~ 12

Author(s):

Yumin Li ◽

Joseph S. Francisco ◽

Kirk A. Peterson

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Interaction Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Complete-active-space self-consistent-field and contracted configuration-interaction study of the electron correlation in Ne,F−,Ne+, and F

Physical Review A ◽

10.1103/physreva.26.1192 ◽

1982 ◽

Vol 26 (3) ◽

pp. 1192-1199 ◽

Cited By ~ 15

Author(s):

Björn O. Roos ◽

Andrzej J. Sadlej ◽

Per E. M. Siegbahn

Keyword(s):

Configuration Interaction ◽

Electron Correlation ◽

Interaction Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Simulation of Low-Lying Singlet and Triplet Excited States of Multiple-Resonance-Type Thermally Activated Delayed Fluorescence Emitters by Delta Self-Consistent Field (ΔSCF) Method

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c08900 ◽

2021 ◽

Author(s):

Wataru Sotoyama

Keyword(s):

Excited States ◽

Delayed Fluorescence ◽

Thermally Activated Delayed Fluorescence ◽

Thermally Activated ◽

Multiple Resonance ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Triplet Excited States

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Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems

The Journal of Chemical Physics ◽

10.1063/1.4887087 ◽

2014 ◽

Vol 141 (2) ◽

pp. 024112 ◽

Cited By ~ 30

Author(s):

Michael Filatov ◽

Miquel Huix-Rotllant

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Linear Response ◽

Density Functional ◽

Functional Theory ◽

Molecular Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Matrix-Formulated Direct Multiconfiguration Self-Consistent Field and Multiconfiguration Reference Configuration-Interaction Methods

Advances in Chemical Physics ◽

10.1002/9780470142943.ch1 ◽

2007 ◽

pp. 1-62 ◽

Cited By ~ 160

Author(s):

Hans-Joachim Werner

Keyword(s):

Configuration Interaction ◽

Reference Configuration ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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